1-[(2R)-1-(1-benzothiophen-2-yl)propan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)urea

C22H25N3OS — CID 146512989

IUPAC1-[(2R)-1-(1-benzothiophen-2-yl)propan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)urea
SMILESC[C@H](Cc1cc2ccccc2s1)NC(=O)NCC1Cc2ccccc2CN1
InChIInChI=1S/C22H25N3OS/c1-15(10-20-12-17-7-4-5-9-21(17)27-20)25-22(26)24-14-19-11-16-6-2-3-8-18(16)13-23-19/h2-9,12,15,19,23H,10-11,13-14H2,1H3,(H2,24,25,26)/t15-,19?/m1/s1
InChIKeyBCQYVNRPBRGDMP-NYRJJRHWSA-N
MW379.53 g/mol
LogP3.85
Rot. Bonds5

About 1-[(2R)-1-(1-benzothiophen-2-yl)propan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)urea

1-[(2R)-1-(1-benzothiophen-2-yl)propan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)urea (PubChem CID 146512989) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is 1-[(2R)-1-(1-benzothiophen-2-yl)propan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[(2R)-1-(1-benzothiophen-2-yl)propan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)urea
PubChem CID146512989
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC Name1-[(2R)-1-(1-benzothiophen-2-yl)propan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)urea
SMILESC[C@H](Cc1cc2ccccc2s1)NC(=O)NCC1Cc2ccccc2CN1
InChIInChI=1S/C22H25N3OS/c1-15(10-20-12-17-7-4-5-9-21(17)27-20)25-22(26)24-14-19-11-16-6-2-3-8-18(16)13-23-19/h2-9,12,15,19,23H,10-11,13-14H2,1H3,(H2,24,25,26)/t15-,19?/m1/s1
InChIKeyBCQYVNRPBRGDMP-NYRJJRHWSA-N
XLogP3.85
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S)-1-(1-benzothiophen-2-yl)propan-2-yl]-3-[(7-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]urea
CID 135213824
1-[1-(1-benzothiophen-2-yl)propan-2-yl]-3-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea
CID 135214303
1-[(2R)-1-(2,3-dihydro-1H-inden-2-yl)propan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)urea
CID 146512992
1-[(1R)-1-naphthalen-2-ylethyl]-3-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)urea
CID 135213793
N-[1-(5-methylthiophen-2-yl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 119330940
1-(2-amino-2-cyclopropylethyl)-3-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)urea
CID 167778484
1-(1-benzothiophen-2-yl)propan-2-ylhydrazine
CID 119083055
1-(1H-indazol-6-ylmethyl)-3-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)urea
CID 146142173
5-amino-1-methyl-N-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)pyrazole-3-carboxamide
CID 138030092
4-(hydroxymethyl)-4-methyl-N-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)piperidine-1-carboxamide
CID 138030270
N-[(2S)-1-(1-benzothiophen-2-yl)-3-oxopropan-2-yl]acetamide
CID 22858851
(3S)-3-[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline
CID 67709513

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-(1-benzothiophen-2-yl)propan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)urea?
The IUPAC name of 1-[(2R)-1-(1-benzothiophen-2-yl)propan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)urea (CID 146512989) is 1-[(2R)-1-(1-benzothiophen-2-yl)propan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)urea.
What is the SMILES notation for 1-[(2R)-1-(1-benzothiophen-2-yl)propan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)urea?
The canonical SMILES for 1-[(2R)-1-(1-benzothiophen-2-yl)propan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)urea is C[C@H](Cc1cc2ccccc2s1)NC(=O)NCC1Cc2ccccc2CN1.
What is the InChIKey of 1-[(2R)-1-(1-benzothiophen-2-yl)propan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)urea?
The InChIKey is BCQYVNRPBRGDMP-NYRJJRHWSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-15(10-20-12-17-7-4-5-9-21(17)27-20)25-22(26)24-14-19-11-16-6-2-3-8-18(16)13-23-19/h2-9,12,15,19,23H,10-11,13-14H2,1H3,(H2,24,25,26)/t15-,19?/m1/s1.
What are the key properties of 1-[(2R)-1-(1-benzothiophen-2-yl)propan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)urea?
1-[(2R)-1-(1-benzothiophen-2-yl)propan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)urea has a molecular weight of 379.53 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-(1-benzothiophen-2-yl)propan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)urea is sourced from PubChem (CID 146512989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).